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Fix memory bug in XC_Functional_Libxc::cal_gdr() #5208

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Merged
merged 1 commit into from
Oct 10, 2024
Merged

Fix memory bug in XC_Functional_Libxc::cal_gdr() #5208

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1 change: 1 addition & 0 deletions source/module_hamilt_general/module_xc/xc_functional_libxc.h
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Original file line number Diff line number Diff line change
Expand Up @@ -68,6 +68,7 @@ namespace XC_Functional_Libxc
// calculating grho
extern std::vector<std::vector<ModuleBase::Vector3<double>>> cal_gdr(
const int nspin,
const std::size_t nrxx,
const std::vector<double> &rho,
const double tpiba,
const Charge* const chr);
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2 changes: 1 addition & 1 deletion source/module_hamilt_general/module_xc/xc_functional_libxc_tools.cpp
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Expand Up @@ -51,12 +51,12 @@ XC_Functional_Libxc::convert_rho_amag_nspin4(
std::vector<std::vector<ModuleBase::Vector3<double>>>
XC_Functional_Libxc::cal_gdr(
const int nspin,
const std::size_t nrxx,
const std::vector<double> &rho,
const double tpiba,
const Charge* const chr)
{
std::vector<std::vector<ModuleBase::Vector3<double>>> gdr(nspin);
const std::size_t nrxx = rho.size();
for( int is=0; is!=nspin; ++is )
{
std::vector<double> rhor(nrxx);
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4 changes: 2 additions & 2 deletions source/module_hamilt_general/module_xc/xc_functional_libxc_vxc.cpp
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Expand Up @@ -68,7 +68,7 @@ std::tuple<double,double,ModuleBase::matrix> XC_Functional_Libxc::v_xc_libxc( /
std::vector<double> sigma;
if(is_gga)
{
gdr = XC_Functional_Libxc::cal_gdr(nspin, rho, tpiba, chr);
gdr = XC_Functional_Libxc::cal_gdr(nspin, nrxx, rho, tpiba, chr);
sigma = XC_Functional_Libxc::convert_sigma(gdr);
}

Expand Down Expand Up @@ -183,7 +183,7 @@ std::tuple<double,double,ModuleBase::matrix,ModuleBase::matrix> XC_Functional_Li

const std::vector<double> rho = XC_Functional_Libxc::convert_rho(nspin, nrxx, chr);
const std::vector<std::vector<ModuleBase::Vector3<double>>> gdr
= XC_Functional_Libxc::cal_gdr(nspin, rho, tpiba, chr);
= XC_Functional_Libxc::cal_gdr(nspin, nrxx, rho, tpiba, chr);
const std::vector<double> sigma = XC_Functional_Libxc::convert_sigma(gdr);

//converting kin_r
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